1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C23H32N4O3 — CID 85471638

IUPAC1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C23H32N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,18-19,24,28H,1,8-11,14-15H2,2-4H3
InChIKeyHKKZBVDAFKHRFX-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.75
Rot. Bonds9

About 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 85471638) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID85471638
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1
InChIInChI=1S/C23H32N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,18-19,24,28H,1,8-11,14-15H2,2-4H3
InChIKeyHKKZBVDAFKHRFX-UHFFFAOYSA-N
XLogP2.75
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
CID 448994
2,4-Bis anilino pyrimidine deriv. 14
CID 6538997
2,4-Bis anilino pyrimidine deriv. 20
CID 6539003
4-N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 4469813
2-{[2-({4-[3-(Dimethylamino)-2-hydroxypropoxy]phenyl}amino)pyrimidin-4-yl]amino}benzonitrile
CID 6538989
2-[4-(Methyl-phenyl-amino)-2-o-tolylamino-quinazolin-8-yloxy]-ethanol
CID 10363608
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 11502665
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256
(16E)-14-(2-methoxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739903
2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol
CID 16739904
4-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131229

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 85471638) is 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is C=C(C)c1cc(N(C)C2CCOCC2)nc(-c2cccc(OCC(O)CNC)c2)n1.
What is the InChIKey of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is HKKZBVDAFKHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-16(2)21-13-22(27(4)18-8-10-29-11-9-18)26-23(25-21)17-6-5-7-20(12-17)30-15-19(28)14-24-3/h5-7,12-13,18-19,24,28H,1,8-11,14-15H2,2-4H3.
What are the key properties of 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 412.53 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 85471638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).